D1

Title:	D1
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/484815
Program:	Orca 6.1.x - STABLE
Author:	Garcia Padilla, Eduardo
Formula:	C9H20LiNO4
Calculation type:	Geometry optimization Minimum
Method:	DFT ( wb97x-d3bj )

JOB |

Atomic coordinates [Å]

35
D1
N	-1.959470	-0.440260	-0.799562
O	-0.999973	0.375833	-0.127967
C	-2.995454	-0.712487	0.239102
C	-1.257646	-1.645653	-1.222237
H	-3.364849	-1.737849	0.061673
C	-4.164877	0.260963	0.091210
H	-0.442966	-1.366199	-1.906152
H	-0.838375	-2.216796	-0.371967
H	-1.967715	-2.282069	-1.771312
H	-4.657398	0.149951	-0.889612
H	-4.914338	0.080648	0.879300
H	-3.809885	1.299768	0.191435
C	-1.079676	0.110298	1.283962
C	-2.225044	-0.576649	1.532686
H	-2.563020	-0.902896	2.515150
O	-0.075658	0.561009	1.909038
Li	0.981340	0.597827	0.281642
O	1.988297	-1.007367	0.053518
O	1.787614	1.990237	-0.733582
C	1.962251	-2.024136	1.041485
H	1.441358	-2.922169	0.664215
H	2.988852	-2.303326	1.339501
H	1.421523	-1.625474	1.910414
C	2.602987	-1.401873	-1.158289
H	2.109854	-2.298474	-1.574355
H	2.506054	-0.573639	-1.873967
H	3.674196	-1.622240	-1.001270
C	3.184003	2.193204	-0.859495
H	3.484601	3.145469	-0.387669
H	3.694119	1.362931	-0.351304
H	3.482738	2.207581	-1.922859
C	1.002907	2.999660	-1.348411
H	1.218419	3.053278	-2.430335
H	-0.052967	2.734639	-1.200925
H	1.203297	3.983790	-0.889014

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
N1	O2	1.427474
N1	C4	1.457458
N1	C3	1.492043
O2	C13	1.438890
C3	H5	1.104220
C3	C14	1.511735
C3	C6	1.528734
C4	H8	1.106775
C4	H9	1.100321
C4	H7	1.099790
C6	H12	1.102352
C6	H10	1.103138
C6	H11	1.102402
C13	O16	1.265667
C13	C14	1.358539
C14	H15	1.088991
Li17	O19	1.902515
Li17	O18	1.908573
Li17	O16	1.940881
Li17	O2	2.035353
O18	C24	1.414905
O18	C20	1.417948
O19	C28	1.416669
O19	C32	1.418702
C20	H21	1.104593
C20	H22	1.104839
C20	H23	1.098342
C24	H26	1.098892
C24	H27	1.104855
C24	H25	1.104620
C28	H29	1.104440
C28	H30	1.099013
C28	H31	1.104623
C32	H33	1.104482
C32	H35	1.104406
C32	H34	1.098571

Solvation input


CPCM Dielectric	-0.02645121447418Eh
Parameters:
Epsilon	7.4257
Refrac	1.4050
Epsilon function type	CPCM
Radii (Å):
N	1.8900
O	2.2940
C	1.8500
H	1.2000
Li	1.8200

Total SCF energy

	Value	Units
Total Energy	-717.89213059562098	Eh
Nuclear Repulsion	1050.65829269660685	Eh
Electronic Energy	-1768.52363065741679	Eh
One Electron Energy	-3065.34546602324099	Eh
Two Electron Energy	1296.82183536582420	Eh
Potential Energy	-1427.65661035035100	Eh
Kinetic Energy	709.76447975472990	Eh
Virial Ratio	2.01145119412527

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment SCF

	NUC	ELEC	TOTAL
x	4.203016958	-1.201906037	3.001110921
y	-3.676140487	3.128409784	-0.547730703
z	-8.224734408	5.836361375	-2.388373033
μ [Debye]			9.847950721

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-717.8921306	Eh
Dispersion correction	-0.05924911	Eh
Final Single Point Energy	-717.95309387	Eh
CPCM Dielectric	-0.02645121	Eh
Nuclear Repulsion	1050.6582927	Eh
Zero point vibrational energy	0.2965626	Eh


Total enthalpy	-717.63518392	Eh
Electronic entropy	0	Eh
Vibrational entropy	0.0324856	Eh
Rotational entropy	0.01541047	Eh
Translational entropy	0.01994347	Eh
Final entropy	0.06783953	Eh
Final Gibbs free energy	-717.70302345	Eh

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